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2,9-dibromo-1,10-phenanthroline

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Company Name: Shengyan (Shanghai) New Material Co., Ltd.
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CAS:39069-02-8
Purity:0.99 Package:500g 1kg 10kg
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Products Intro: Product Name:2,9-Dibromo-1,10-phenanthroline
CAS:39069-02-8
Purity:0.98 Package:5g;108USD|10g;187USD|25g;439USD
Company Name: Hebei Xinsheng New Material Technology Co., LTD.
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Products Intro: Product Name:2,9-Dibromo-1,10-Phenanthroline
CAS:39069-02-8
Purity:99.9% Package:1kg;|25kg
Company Name: Shanghai Daken Advanced Materials Co.,Ltd
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Products Intro: Product Name:2,9-Dibromo-1,10-phenanthroline
CAS:39069-02-8
Purity:99% Package:1KG,5KG,100KG
Company Name: Hangzhou FandaChem Co.,Ltd.
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Products Intro: Product Name:2,9-Dibromo-1,10-Phenanthroline
CAS:39069-02-8
Purity:As coa Package:As request Remarks:39069-02-8

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2,9-dibromo-1,10-phenanthroline Basic information
Structure
Product Name:2,9-dibromo-1,10-phenanthroline
Synonyms:2,9-dibromo-1,10-phenanthroline;1,10-Phenanthroline, 2,9-dibroMo-;2,9-dibroMo-1,1phenanthroline;2,9-dibromo-1,10-phenthroline;(7-CHLORO-3,6-DIMETHYL-4-OXO-3,4-DIHYDRO-2-QUINAZOLINYL)METHYL ACETATE;2,9-dibroMo;2,9-dibromo-o-phenanthroline;2,9-dibromo-1,10-phenanthroline USP/EP/BP
CAS:39069-02-8
MF:C12H6Br2N2
MW:338
EINECS:1312995-182-4
Product Categories:
Mol File:39069-02-8.mol
2,9-dibromo-1,10-phenanthroline Structure
2,9-dibromo-1,10-phenanthroline Chemical Properties
Boiling point 460.2±40.0 °C(Predicted)
density 1.915
storage temp. under inert gas (nitrogen or Argon) at 2-8°C
pka2.46±0.30(Predicted)
InChIInChI=1S/C12H6Br2N2/c13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9/h1-6H
InChIKeyQNLGXYVSHITTGT-UHFFFAOYSA-N
SMILESN1C2C(=CC=C3C=2N=C(Br)C=C3)C=CC=1Br
Safety Information
MSDS Information
2,9-dibromo-1,10-phenanthroline Usage And Synthesis
StructureC12H6Br2N2, orthorhombic, Pna21 (no. 33), a = 19.6816(9) Å, b = 4.6554(2) Å, c = 11.8795(6) Å, V = 1088.47(9) Å3, Z = 4, Rgt(F) = 0.043, wRref(F2) = 0.107, T = 293 K. A stable one-dimensional (1D) layered structure is formed by π⋅⋅⋅π stacking interactions between 2,9-dibromo-1,10-phenanthroline molecules that pack along the crystallographic b-axis. The quantum chemical calculation shows the interaction energy between 2,9-dibromo-1,10-phenanthroline molecules is −9.22 kcal/mol. The 1D layered structures are linked to form a two-dimensional (2D) sheet via C2—H2⋅⋅⋅Br2 hydrogen bonds with d(H2⋅⋅⋅Br2) = 3.028 Å and <(C2—H2⋅⋅⋅Br2) = 158.55°. The 2D sheets pack dispersive interactions to construct the three-dimensional (3D) crystal structure. Compared to the π⋅⋅⋅π stacking interaction, the aforementioned C2—H2⋅⋅⋅Br2 hydrogen bond is much weaker. At the ωB97X-D/def2-TZVPP theory level, the interaction energy of the C2—H2⋅⋅⋅Br2 hydrogen bond is −2.48 kcal/mol.
Synthesis Under an argon atmosphere, 2.0 mL of phosphorus tribromide was added to 2,9-dichloro-1,10-phenanthroline (70.0 mg, 0.281 mmol), and the mixture was stirred at 165°C for seven hours. The reaction solution was cooled with ice, and the aqueous solution of sodium hydrogen carbonate was added thereto little by little until the reaction solution became weakly basic. The resulting mixture was filtrated, and the filtrated matter was washed lightly with methanol. The filtrated matter was extracted with chloroform potassium carbonate aqueous solution, and the organic phase was dried over anhydrous sodium sulfate, filtrated, and concentrated on providing 76.6 mg (81.1percent yield) of the colourless solid 2, 9-dibromo-1,10-phenanthroline.
Tag:2,9-dibromo-1,10-phenanthroline(39069-02-8) Related Product Information
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